ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate

C27H23FN2O2 — CID 10574434

IUPACethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H23FN2O2/c1-2-32-26(31)25(28)18-24-19-30(20-29-24)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,2H2,1H3/b25-18+
InChIKeyFEEHAVRTHGHDAU-XIEYBQDHSA-N
MW426.49 g/mol
LogP5.60
Rot. Bonds7

About ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate

ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate (PubChem CID 10574434) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate
PubChem CID10574434
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Nameethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H23FN2O2/c1-2-32-26(31)25(28)18-24-19-30(20-29-24)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,2H2,1H3/b25-18+
InChIKeyFEEHAVRTHGHDAU-XIEYBQDHSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282
1-(triphenylmethyl)-1H-imidazole-4-carbaldehyde
CID 618233
ethyl (Z)-3-(4-phenylimidazol-1-yl)prop-2-enoate
CID 44590196
ethyl (E)-3-(4-phenylimidazol-1-yl)prop-2-enoate
CID 44589508
diethyl ((1-(triphenylmethyl)-1H-imidazol-4-yl)methyl)phosphonate
CID 2763175
4-(1-Fluoroethenyl)-1-tritylimidazole
CID 10937124
(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid
CID 10949343
(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid
CID 11112101
4-(Difluoromethyl)-1-trityl-1H-imidazole
CID 12035265
4-Methyl-1-trityl-1H-imidazole
CID 618254
4-[(Z)-2-bromo-1-fluoroethenyl]-1-tritylimidazole
CID 10873726
(E)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol
CID 11178732

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate (CID 10574434) is ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate is CCOC(=O)/C(F)=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The InChIKey is FEEHAVRTHGHDAU-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-2-32-26(31)25(28)18-24-19-30(20-29-24)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,2H2,1H3/b25-18+.
What are the key properties of ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate?
ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate has a molecular weight of 426.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 10574434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).